1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione

C18H18ClNO4 — CID 163812196

IUPAC1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
SMILESCOc1cc(N2C(=O)CC3(CC4C=CC3C4)C2=O)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO4/c1-23-14-7-13(15(24-2)6-12(14)19)20-16(21)9-18(17(20)22)8-10-3-4-11(18)5-10/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyNOGHLMBMKGNYCG-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.20
Rot. Bonds3

About 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione

1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione (PubChem CID 163812196) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
PubChem CID163812196
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
SMILESCOc1cc(N2C(=O)CC3(CC4C=CC3C4)C2=O)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO4/c1-23-14-7-13(15(24-2)6-12(14)19)20-16(21)9-18(17(20)22)8-10-3-4-11(18)5-10/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyNOGHLMBMKGNYCG-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione (CID 163812196) is 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione is COc1cc(N2C(=O)CC3(CC4C=CC3C4)C2=O)c(OC)cc1Cl.
What is the InChIKey of 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The InChIKey is NOGHLMBMKGNYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-23-14-7-13(15(24-2)6-12(14)19)20-16(21)9-18(17(20)22)8-10-3-4-11(18)5-10/h3-4,6-7,10-11H,5,8-9H2,1-2H3.
What are the key properties of 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione has a molecular weight of 347.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chloro-2,5-dimethoxyphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 163812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).